REMARK Name = BDB050897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.821 1.083 0.143 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.105 -0.032 0.302 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.002 -0.592 1.140 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.195 -0.220 -0.517 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.413 0.473 -1.510 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.135 -1.363 -0.086 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 -3.410 -1.195 -0.757 0.00 0.00 -0.270 N ATOM 8 H LIG 1 -3.435 -0.581 -1.564 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -4.593 -1.363 -0.111 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -4.726 -1.891 0.982 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.581 -0.825 -0.861 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.871 -0.793 -0.241 0.00 0.00 +0.269 C BRANCH 12 13 ATOM 13 C LIG 1 -7.048 0.514 0.489 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -7.269 1.702 -0.223 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.405 2.916 0.451 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.317 2.957 1.841 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.086 1.784 2.558 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.948 0.569 1.886 0.00 0.00 +0.007 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -1.531 -2.763 -0.266 0.00 0.00 +0.035 C BRANCH 19 20 ATOM 20 C LIG 1 -1.610 -3.393 -1.674 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -0.908 -2.574 -2.754 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -1.008 -4.803 -1.632 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 0.556 2.181 1.205 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -0.844 2.831 1.118 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -1.873 2.144 2.026 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.284 2.691 1.791 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.301 4.151 1.336 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.121 4.931 1.899 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.771 4.328 1.490 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 1 30 ATOM 30 C LIG 1 2.295 0.594 0.222 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 2.505 -0.045 1.489 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 2.458 -1.011 1.322 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.665 -0.385 -0.916 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 O LIG 1 2.196 -1.700 -0.572 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 2.237 -2.256 -1.371 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 4.149 -0.439 -1.277 0.00 0.00 +0.218 C BRANCH 36 37 ATOM 37 S LIG 1 5.260 -0.582 0.113 0.00 0.00 +0.032 S ATOM 38 O LIG 1 4.949 -1.758 0.891 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 5.440 0.726 0.701 0.00 0.00 -0.158 OA BRANCH 37 40 ATOM 40 N LIG 1 6.720 -0.879 -0.689 0.00 0.00 -0.194 NA ATOM 41 H LIG 1 7.449 -0.281 -0.295 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 7.086 -2.284 -0.933 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 8.233 -2.360 -1.942 0.00 0.00 +0.017 C BRANCH 43 45 ATOM 44 C LIG 1 9.993 -1.072 -0.585 0.00 0.00 +0.004 C ATOM 45 C LIG 1 9.634 -2.352 -1.321 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 20